REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cre_1_A DATA FIRST_RESID 22 DATA SEQUENCE DLTVSLIPVS GLKAGKNAPS AKIAKLVVNS TTLKEFGVRG ISNNVVDSTG DATA SEQUENCE TAWRVAGKNT GKEIGVGLSS DSLRRSDSTE KWNGVNWMTF NSNDTLDIVL DATA SEQUENCE TGPAQNVTAD TYPITLDVVG YQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.289 176.300 -0.019 0.000 2.045 22 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 22 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 23 L N 0.423 121.632 121.223 -0.024 0.000 2.399 23 L HA 0.674 5.014 4.340 0.000 0.000 0.265 23 L C 0.450 177.294 176.870 -0.043 0.000 1.089 23 L CA -0.510 54.309 54.840 -0.036 0.000 0.802 23 L CB 1.353 43.382 42.059 -0.050 0.000 1.180 23 L HN 0.539 nan 8.230 nan 0.000 0.454 24 T N -0.919 113.601 114.554 -0.056 0.000 2.934 24 T HA 0.578 4.928 4.350 0.000 0.000 0.328 24 T C -0.531 174.123 174.700 -0.077 0.000 1.068 24 T CA -0.628 61.441 62.100 -0.051 0.000 1.018 24 T CB 0.752 69.598 68.868 -0.036 0.000 1.009 24 T HN 0.159 nan 8.240 nan 0.000 0.471 25 V N 2.825 122.693 119.914 -0.078 0.000 2.617 25 V HA 0.802 4.922 4.120 0.000 0.000 0.298 25 V C 0.166 176.223 176.094 -0.062 0.000 1.048 25 V CA -0.632 61.609 62.300 -0.098 0.000 0.964 25 V CB 1.843 33.610 31.823 -0.093 0.000 1.004 25 V HN 1.042 nan 8.190 nan 0.000 0.466 26 S N 3.521 119.184 115.700 -0.062 0.000 2.603 26 S HA 0.595 5.065 4.470 0.000 0.000 0.274 26 S C -1.275 173.309 174.600 -0.027 0.000 1.168 26 S CA -0.412 57.767 58.200 -0.034 0.000 0.963 26 S CB 1.677 64.861 63.200 -0.027 0.000 1.078 26 S HN 0.576 nan 8.310 nan 0.000 0.477 27 L N 4.141 125.359 121.223 -0.008 0.000 2.313 27 L HA 0.709 5.049 4.340 0.000 0.000 0.283 27 L C -1.461 175.417 176.870 0.013 0.000 1.013 27 L CA -0.401 54.444 54.840 0.009 0.000 0.816 27 L CB 0.836 42.911 42.059 0.026 0.000 1.236 27 L HN 0.707 nan 8.230 nan 0.000 0.419 28 I N 6.689 127.267 120.570 0.013 0.000 2.448 28 I HA 0.359 4.529 4.170 0.000 0.000 0.281 28 I C -2.197 173.930 176.117 0.016 0.000 1.027 28 I CA -1.697 59.610 61.300 0.011 0.000 1.111 28 I CB 1.733 39.735 38.000 0.004 0.000 1.236 28 I HN 0.475 nan 8.210 nan 0.000 0.452 29 P HA 0.023 nan 4.420 nan 0.000 0.266 29 P C -0.323 176.984 177.300 0.012 0.000 1.195 29 P CA -0.073 63.040 63.100 0.021 0.000 0.768 29 P CB 0.654 32.371 31.700 0.027 0.000 0.838 30 V N 2.744 122.662 119.914 0.007 0.000 2.732 30 V HA 0.201 4.321 4.120 0.000 0.000 0.297 30 V C 0.837 176.934 176.094 0.005 0.000 1.060 30 V CA 0.118 62.419 62.300 0.002 0.000 1.038 30 V CB 1.093 32.911 31.823 -0.007 0.000 1.003 30 V HN 0.721 nan 8.190 nan 0.000 0.481 31 S N 2.353 118.056 115.700 0.004 0.000 2.738 31 S HA 0.671 5.141 4.470 0.000 0.000 0.284 31 S C 1.026 175.629 174.600 0.004 0.000 1.146 31 S CA 0.033 58.237 58.200 0.007 0.000 0.997 31 S CB 1.326 64.529 63.200 0.006 0.000 1.081 31 S HN 2.179 nan 8.310 nan 0.000 0.553 32 G N -0.194 108.610 108.800 0.006 0.000 2.203 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.263 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.263 32 G C -0.045 174.856 174.900 0.002 0.000 1.012 32 G CA 0.585 45.687 45.100 0.004 0.000 0.749 32 G HN 0.739 nan 8.290 nan 0.000 0.512 33 L N -0.577 120.648 121.223 0.003 0.000 2.464 33 L HA 0.447 4.787 4.340 0.000 0.000 0.264 33 L C 0.544 177.416 176.870 0.003 0.000 1.199 33 L CA -0.251 54.588 54.840 -0.002 0.000 0.818 33 L CB 0.442 42.499 42.059 -0.004 0.000 1.102 33 L HN -0.076 nan 8.230 nan 0.000 0.473 34 K N 1.558 121.956 120.400 -0.004 0.000 2.292 34 K HA 0.561 4.881 4.320 0.000 0.000 0.257 34 K C -0.463 176.142 176.600 0.007 0.000 0.940 34 K CA -0.582 55.706 56.287 0.002 0.000 0.811 34 K CB 1.867 34.364 32.500 -0.004 0.000 1.120 34 K HN 0.636 nan 8.250 nan 0.000 0.428 35 A N 1.662 124.494 122.820 0.020 0.000 2.507 35 A HA 0.492 4.812 4.320 0.000 0.000 0.235 35 A C 1.079 178.673 177.584 0.016 0.000 1.070 35 A CA 1.263 53.318 52.037 0.031 0.000 0.768 35 A CB -0.520 18.502 19.000 0.037 0.000 1.011 35 A HN 0.918 nan 8.150 nan 0.000 0.502 36 G N 0.597 109.409 108.800 0.019 0.000 2.509 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 36 G C 0.261 175.155 174.900 -0.011 0.000 1.169 36 G CA 0.475 45.579 45.100 0.007 0.000 0.953 36 G HN 1.157 nan 8.290 nan 0.000 0.563 37 K N 1.675 122.067 120.400 -0.012 0.000 2.382 37 K HA 0.216 4.535 4.320 0.000 0.000 0.286 37 K C 0.329 176.913 176.600 -0.027 0.000 1.062 37 K CA 0.055 56.330 56.287 -0.021 0.000 1.000 37 K CB -0.368 32.122 32.500 -0.016 0.000 0.954 37 K HN 0.483 nan 8.250 nan 0.000 0.470 38 N N 1.705 120.381 118.700 -0.040 0.000 2.477 38 N HA 0.255 4.995 4.740 0.000 0.000 0.284 38 N C -0.690 174.795 175.510 -0.042 0.000 1.182 38 N CA -0.629 52.395 53.050 -0.043 0.000 0.949 38 N CB 1.504 39.954 38.487 -0.062 0.000 1.204 38 N HN 0.579 nan 8.380 nan 0.000 0.526 39 A N 1.448 124.245 122.820 -0.038 0.000 2.507 39 A HA 0.207 4.527 4.320 0.000 0.000 0.235 39 A C -2.138 175.421 177.584 -0.041 0.000 1.070 39 A CA -0.594 51.422 52.037 -0.035 0.000 0.768 39 A CB -0.619 18.363 19.000 -0.030 0.000 1.011 39 A HN 0.386 nan 8.150 nan 0.000 0.502 40 P HA 0.055 nan 4.420 nan 0.000 0.263 40 P C 0.361 177.634 177.300 -0.046 0.000 1.175 40 P CA 1.028 64.104 63.100 -0.040 0.000 0.761 40 P CB 0.333 32.014 31.700 -0.031 0.000 0.794 41 S N 0.050 115.716 115.700 -0.057 0.000 3.477 41 S HA -0.234 4.236 4.470 0.000 0.000 0.357 41 S C 0.696 175.259 174.600 -0.061 0.000 1.083 41 S CA 0.696 58.858 58.200 -0.063 0.000 1.042 41 S CB -1.770 61.401 63.200 -0.050 0.000 0.911 41 S HN 0.875 nan 8.310 nan 0.000 0.490 42 A N 1.044 123.827 122.820 -0.063 0.000 2.584 42 A HA 0.190 4.510 4.320 0.000 0.000 0.239 42 A C 0.613 178.160 177.584 -0.061 0.000 1.043 42 A CA 0.561 52.564 52.037 -0.057 0.000 0.756 42 A CB 0.184 19.148 19.000 -0.059 0.000 0.963 42 A HN 0.506 nan 8.150 nan 0.000 0.511 43 K N 2.095 122.467 120.400 -0.047 0.000 2.383 43 K HA 0.232 4.552 4.320 0.000 0.000 0.286 43 K C 0.923 177.496 176.600 -0.045 0.000 1.051 43 K CA 0.234 56.495 56.287 -0.044 0.000 0.974 43 K CB 0.541 33.023 32.500 -0.029 0.000 0.968 43 K HN 0.728 nan 8.250 nan 0.000 0.475 44 I N -1.076 119.461 120.570 -0.054 0.000 3.616 44 I HA 0.297 4.467 4.170 0.000 0.000 0.296 44 I C 0.428 176.533 176.117 -0.021 0.000 1.226 44 I CA -0.096 61.176 61.300 -0.047 0.000 1.394 44 I CB 0.658 38.611 38.000 -0.079 0.000 1.171 44 I HN 0.389 nan 8.210 nan 0.000 0.442 45 A N 1.215 124.026 122.820 -0.015 0.000 2.610 45 A HA 0.661 4.981 4.320 0.000 0.000 0.291 45 A C -1.247 176.339 177.584 0.004 0.000 1.086 45 A CA -0.690 51.350 52.037 0.005 0.000 0.677 45 A CB 1.471 20.487 19.000 0.028 0.000 1.278 45 A HN 0.173 nan 8.150 nan 0.000 0.414 46 K N 1.630 122.034 120.400 0.008 0.000 2.621 46 K HA 0.458 4.778 4.320 0.000 0.000 0.233 46 K C -1.186 175.416 176.600 0.003 0.000 0.972 46 K CA -0.635 55.654 56.287 0.003 0.000 0.988 46 K CB 0.833 33.333 32.500 -0.001 0.000 1.187 46 K HN 0.714 nan 8.250 nan 0.000 0.471 47 L N 4.326 125.553 121.223 0.006 0.000 2.525 47 L HA 0.131 4.471 4.340 0.000 0.000 0.278 47 L C -1.160 175.688 176.870 -0.038 0.000 1.218 47 L CA 0.613 55.446 54.840 -0.012 0.000 0.878 47 L CB 0.927 42.986 42.059 0.001 0.000 1.127 47 L HN 0.349 nan 8.230 nan 0.000 0.492 48 V N 5.610 125.483 119.914 -0.068 0.000 2.588 48 V HA 0.550 4.670 4.120 0.000 0.000 0.304 48 V C -0.669 175.324 176.094 -0.168 0.000 1.042 48 V CA -0.668 61.584 62.300 -0.080 0.000 0.877 48 V CB 1.955 33.749 31.823 -0.048 0.000 0.996 48 V HN 0.506 nan 8.190 nan 0.000 0.425 49 V N 4.350 124.127 119.914 -0.228 0.000 2.445 49 V HA 0.396 4.516 4.120 0.000 0.000 0.283 49 V C -0.402 175.598 176.094 -0.156 0.000 1.014 49 V CA -0.767 61.322 62.300 -0.351 0.000 0.852 49 V CB 1.408 32.633 31.823 -0.996 0.000 1.021 49 V HN 0.962 nan 8.190 nan 0.000 0.435 50 N N 2.108 120.755 118.700 -0.088 0.000 2.487 50 N HA 0.770 5.510 4.740 0.000 0.000 0.292 50 N C -0.553 174.944 175.510 -0.021 0.000 1.108 50 N CA -0.334 52.699 53.050 -0.028 0.000 0.956 50 N CB 1.823 40.299 38.487 -0.019 0.000 1.176 50 N HN 0.601 nan 8.380 nan 0.000 0.484 51 S N -0.880 114.825 115.700 0.008 0.000 2.560 51 S HA 0.210 4.680 4.470 0.000 0.000 0.283 51 S C 0.491 175.100 174.600 0.016 0.000 1.141 51 S CA -0.619 57.587 58.200 0.010 0.000 0.902 51 S CB 0.617 63.831 63.200 0.023 0.000 1.104 51 S HN 0.682 nan 8.310 nan 0.000 0.454 52 T N 0.808 115.366 114.554 0.006 0.000 2.809 52 T HA -0.048 4.302 4.350 0.000 0.000 0.260 52 T C 2.021 176.724 174.700 0.004 0.000 1.039 52 T CA 1.938 64.041 62.100 0.006 0.000 1.141 52 T CB -1.247 67.621 68.868 -0.000 0.000 0.869 52 T HN 0.806 nan 8.240 nan 0.000 0.437 53 T N 0.858 115.411 114.554 -0.001 0.000 2.809 53 T HA 0.245 4.595 4.350 0.000 0.000 0.260 53 T C 0.900 175.596 174.700 -0.007 0.000 1.039 53 T CA 0.165 62.260 62.100 -0.008 0.000 1.141 53 T CB -0.813 68.045 68.868 -0.017 0.000 0.869 53 T HN 0.358 nan 8.240 nan 0.000 0.437 54 L N 1.763 122.988 121.223 0.003 0.000 2.292 54 L HA 0.411 4.751 4.340 0.000 0.000 0.284 54 L C 1.347 178.240 176.870 0.038 0.000 1.065 54 L CA -1.064 53.781 54.840 0.008 0.000 0.806 54 L CB 1.217 43.287 42.059 0.018 0.000 1.175 54 L HN -0.032 nan 8.230 nan 0.000 0.431 55 K N 1.675 122.092 120.400 0.028 0.000 2.211 55 K HA 0.037 4.357 4.320 0.000 0.000 0.203 55 K C 0.174 176.835 176.600 0.101 0.000 1.050 55 K CA 1.047 57.365 56.287 0.052 0.000 0.945 55 K CB 0.173 32.688 32.500 0.024 0.000 0.732 55 K HN 0.648 nan 8.250 nan 0.000 0.451 56 E N -0.768 119.507 120.200 0.125 0.000 2.433 56 E HA 0.467 4.817 4.350 0.000 0.000 0.273 56 E C -1.026 175.732 176.600 0.263 0.000 0.950 56 E CA -0.957 55.539 56.400 0.161 0.000 0.796 56 E CB 1.991 31.775 29.700 0.140 0.000 1.330 56 E HN -0.043 nan 8.360 nan 0.000 0.455 57 F N -1.742 118.297 119.950 0.147 0.000 2.601 57 F HA 0.756 5.283 4.527 0.000 0.000 0.309 57 F C -0.225 175.680 175.800 0.174 0.000 1.089 57 F CA -0.974 57.103 58.000 0.129 0.000 0.940 57 F CB 1.164 40.235 39.000 0.118 0.000 1.273 57 F HN 0.443 nan 8.300 nan 0.000 0.450 58 G N 0.922 109.839 108.800 0.196 0.000 2.437 58 G HA2 0.602 4.562 3.960 0.000 0.000 0.319 58 G HA3 0.602 4.562 3.960 0.000 0.000 0.319 58 G C -1.761 173.507 174.900 0.614 0.000 1.158 58 G CA -1.053 44.218 45.100 0.284 0.000 0.899 58 G HN 1.126 nan 8.290 nan 0.000 0.502 59 V N 1.189 121.551 119.914 0.747 0.000 2.932 59 V HA 0.784 4.904 4.120 0.000 0.000 0.307 59 V C -0.937 175.411 176.094 0.423 0.000 1.147 59 V CA -0.963 61.731 62.300 0.657 0.000 0.951 59 V CB 2.098 34.249 31.823 0.547 0.000 1.031 59 V HN 0.928 nan 8.190 nan 0.000 0.426 60 R N 3.225 123.828 120.500 0.173 0.000 2.837 60 R HA 0.743 5.083 4.340 0.000 0.000 0.271 60 R C -0.096 176.001 176.300 -0.339 0.000 0.993 60 R CA -0.354 55.630 56.100 -0.193 0.000 0.931 60 R CB 2.252 32.241 30.300 -0.519 0.000 1.206 60 R HN 0.915 nan 8.270 nan 0.000 0.474 61 G N 1.227 109.552 108.800 -0.792 0.000 2.477 61 G HA2 0.544 4.504 3.960 0.000 0.000 0.304 61 G HA3 0.544 4.504 3.960 0.000 0.000 0.304 61 G C -0.620 173.682 174.900 -0.997 0.000 1.175 61 G CA -0.352 43.806 45.100 -1.570 0.000 0.907 61 G HN 0.249 nan 8.290 nan 0.000 0.509 62 I N 1.269 121.338 120.570 -0.835 0.000 2.500 62 I HA 0.463 4.633 4.170 0.000 0.000 0.286 62 I C -0.024 175.924 176.117 -0.280 0.000 1.063 62 I CA -0.550 60.514 61.300 -0.393 0.000 1.062 62 I CB 0.916 38.786 38.000 -0.215 0.000 1.223 62 I HN 0.715 nan 8.210 nan 0.000 0.435 63 S N 4.054 119.667 115.700 -0.145 0.000 2.661 63 S HA 0.424 4.894 4.470 0.000 0.000 0.268 63 S C 0.144 174.755 174.600 0.018 0.000 1.162 63 S CA -0.762 57.440 58.200 0.003 0.000 0.817 63 S CB 1.491 64.787 63.200 0.160 0.000 1.141 63 S HN 0.404 nan 8.310 nan 0.000 0.477 64 N N 1.355 120.082 118.700 0.044 0.000 2.573 64 N HA 0.044 4.784 4.740 0.000 0.000 0.187 64 N C -0.043 175.491 175.510 0.041 0.000 1.107 64 N CA 0.683 53.753 53.050 0.034 0.000 0.918 64 N CB -0.569 37.939 38.487 0.035 0.000 0.966 64 N HN 0.729 nan 8.380 nan 0.000 0.448 65 N N 0.158 118.899 118.700 0.069 0.000 2.710 65 N HA 0.095 4.835 4.740 0.000 0.000 0.244 65 N C -1.514 174.062 175.510 0.110 0.000 1.321 65 N CA -0.106 52.985 53.050 0.069 0.000 0.758 65 N CB 0.815 39.340 38.487 0.063 0.000 1.284 65 N HN -0.309 nan 8.380 nan 0.000 0.530 66 V N 2.366 122.331 119.914 0.084 0.000 2.614 66 V HA 0.075 4.195 4.120 0.000 0.000 0.291 66 V C 1.396 177.538 176.094 0.080 0.000 1.049 66 V CA -0.151 62.215 62.300 0.110 0.000 1.038 66 V CB 1.365 33.198 31.823 0.018 0.000 0.980 66 V HN 0.529 nan 8.190 nan 0.000 0.481 67 V N -0.132 119.841 119.914 0.098 0.000 3.176 67 V HA 0.453 4.573 4.120 0.000 0.000 0.332 67 V C -0.208 175.911 176.094 0.041 0.000 1.414 67 V CA -0.019 62.315 62.300 0.057 0.000 1.133 67 V CB -0.081 31.771 31.823 0.048 0.000 1.088 67 V HN 0.920 nan 8.190 nan 0.000 0.473 68 D N -1.367 119.057 120.400 0.039 0.000 2.599 68 D HA 0.302 4.942 4.640 0.000 0.000 0.252 68 D C 0.993 177.287 176.300 -0.010 0.000 1.232 68 D CA 0.269 54.279 54.000 0.017 0.000 0.819 68 D CB 1.294 42.110 40.800 0.027 0.000 1.401 68 D HN 0.077 nan 8.370 nan 0.000 0.429 69 S N -0.155 115.531 115.700 -0.022 0.000 2.368 69 S HA -0.211 4.259 4.470 0.000 0.000 0.225 69 S C 1.702 176.253 174.600 -0.082 0.000 1.030 69 S CA 1.916 60.087 58.200 -0.047 0.000 0.999 69 S CB -1.397 61.780 63.200 -0.037 0.000 0.844 69 S HN 0.789 nan 8.310 nan 0.000 0.459 70 T N -2.079 112.436 114.554 -0.066 0.000 3.160 70 T HA 0.399 4.749 4.350 0.000 0.000 0.257 70 T C 1.571 176.194 174.700 -0.128 0.000 1.147 70 T CA 0.657 62.697 62.100 -0.100 0.000 1.064 70 T CB -0.745 68.099 68.868 -0.040 0.000 0.949 70 T HN 1.313 nan 8.240 nan 0.000 0.526 71 G N 1.408 110.152 108.800 -0.092 0.000 2.179 71 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 71 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 71 G C 0.827 175.755 174.900 0.047 0.000 1.010 71 G CA 0.956 45.997 45.100 -0.099 0.000 0.736 71 G HN 0.987 nan 8.290 nan 0.000 0.513 72 T N -3.718 110.944 114.554 0.181 0.000 3.022 72 T HA 0.655 5.005 4.350 0.000 0.000 0.250 72 T C 1.022 175.968 174.700 0.409 0.000 1.060 72 T CA 1.322 63.636 62.100 0.357 0.000 1.013 72 T CB 0.737 69.751 68.868 0.244 0.000 0.982 72 T HN 1.611 nan 8.240 nan 0.000 0.508 73 A N 1.243 124.245 122.820 0.303 0.000 2.303 73 A HA 0.704 5.024 4.320 0.000 0.000 0.320 73 A C -0.750 177.025 177.584 0.319 0.000 1.192 73 A CA -1.253 50.873 52.037 0.149 0.000 0.821 73 A CB 0.630 19.659 19.000 0.048 0.000 1.188 73 A HN 0.723 nan 8.150 nan 0.000 0.492 74 W N 1.679 122.971 121.300 -0.014 0.000 3.098 74 W HA 0.840 5.500 4.660 -0.000 0.000 0.367 74 W C -0.818 175.696 176.519 -0.008 0.000 1.163 74 W CA -1.034 56.304 57.345 -0.013 0.000 1.113 74 W CB 0.942 30.395 29.460 -0.012 0.000 1.501 74 W HN 0.593 nan 8.180 nan 0.000 0.598 75 R N 1.007 121.619 120.500 0.185 0.000 2.807 75 R HA 0.784 5.124 4.340 0.000 0.000 0.276 75 R C -0.700 175.690 176.300 0.150 0.000 0.979 75 R CA -1.036 55.097 56.100 0.055 0.000 0.928 75 R CB 2.355 32.684 30.300 0.048 0.000 1.191 75 R HN 0.603 nan 8.270 nan 0.000 0.471 76 V N -2.374 117.596 119.914 0.093 0.000 3.182 76 V HA 1.007 5.127 4.120 0.000 0.000 0.308 76 V C -1.232 174.971 176.094 0.182 0.000 1.240 76 V CA -0.967 61.431 62.300 0.163 0.000 1.063 76 V CB 1.934 33.879 31.823 0.204 0.000 1.076 76 V HN 0.917 nan 8.190 nan 0.000 0.446 77 A N -0.080 122.872 122.820 0.220 0.000 2.515 77 A HA 0.936 5.256 4.320 0.000 0.000 0.296 77 A C 0.132 177.780 177.584 0.106 0.000 1.094 77 A CA -0.364 51.808 52.037 0.225 0.000 0.718 77 A CB 1.358 20.421 19.000 0.105 0.000 1.307 77 A HN 2.295 nan 8.150 nan 0.000 0.408 78 G N 0.469 109.237 108.800 -0.052 0.000 2.343 78 G HA2 0.359 4.319 3.960 0.000 0.000 0.254 78 G HA3 0.359 4.319 3.960 0.000 0.000 0.254 78 G C 0.442 175.152 174.900 -0.316 0.000 1.277 78 G CA -0.113 44.628 45.100 -0.599 0.000 0.909 78 G HN 0.818 nan 8.290 nan 0.000 0.502 79 K N 2.091 122.295 120.400 -0.328 0.000 2.001 79 K HA -0.122 4.198 4.320 0.000 0.000 0.208 79 K C 2.336 178.862 176.600 -0.123 0.000 1.048 79 K CA 1.101 57.291 56.287 -0.162 0.000 0.932 79 K CB -0.157 32.267 32.500 -0.127 0.000 0.715 79 K HN 0.621 nan 8.250 nan 0.000 0.437 80 N N 0.729 119.349 118.700 -0.133 0.000 2.149 80 N HA -0.160 4.580 4.740 0.000 0.000 0.188 80 N C 1.517 176.988 175.510 -0.066 0.000 1.019 80 N CA 1.992 54.992 53.050 -0.084 0.000 0.857 80 N CB 0.141 38.582 38.487 -0.077 0.000 0.997 80 N HN 0.319 nan 8.380 nan 0.000 0.426 81 T N -4.142 110.366 114.554 -0.078 0.000 3.001 81 T HA 0.292 4.642 4.350 0.000 0.000 0.251 81 T C 1.074 175.756 174.700 -0.030 0.000 1.040 81 T CA 0.664 62.739 62.100 -0.042 0.000 0.985 81 T CB 0.327 69.179 68.868 -0.027 0.000 1.011 81 T HN 0.246 nan 8.240 nan 0.000 0.509 82 G N 2.024 110.798 108.800 -0.042 0.000 2.272 82 G HA2 -0.201 3.759 3.960 0.000 0.000 0.280 82 G HA3 -0.201 3.759 3.960 0.000 0.000 0.280 82 G C -0.336 174.571 174.900 0.011 0.000 1.067 82 G CA 0.211 45.302 45.100 -0.016 0.000 0.902 82 G HN 0.749 nan 8.290 nan 0.000 0.500 83 K N -0.356 120.063 120.400 0.032 0.000 2.435 83 K HA 0.518 4.838 4.320 0.000 0.000 0.251 83 K C -0.089 176.582 176.600 0.118 0.000 0.954 83 K CA -0.982 55.343 56.287 0.064 0.000 0.820 83 K CB 2.230 34.765 32.500 0.058 0.000 1.292 83 K HN 0.292 nan 8.250 nan 0.000 0.436 84 E N 1.809 122.063 120.200 0.091 0.000 2.349 84 E HA 0.397 4.747 4.350 0.000 0.000 0.262 84 E C -0.179 176.462 176.600 0.069 0.000 1.088 84 E CA -0.551 55.905 56.400 0.093 0.000 0.899 84 E CB 1.016 30.746 29.700 0.050 0.000 1.044 84 E HN 0.437 nan 8.360 nan 0.000 0.420 85 I N -2.756 117.827 120.570 0.022 0.000 2.769 85 I HA 0.558 4.728 4.170 0.000 0.000 0.298 85 I C 0.055 176.103 176.117 -0.115 0.000 1.128 85 I CA -1.290 59.957 61.300 -0.089 0.000 1.031 85 I CB 1.930 39.779 38.000 -0.253 0.000 1.235 85 I HN 0.473 nan 8.210 nan 0.000 0.423 86 G N 3.577 112.295 108.800 -0.137 0.000 2.432 86 G HA2 0.548 4.508 3.960 0.000 0.000 0.257 86 G HA3 0.548 4.508 3.960 0.000 0.000 0.257 86 G C -0.331 174.403 174.900 -0.277 0.000 1.238 86 G CA -0.240 44.756 45.100 -0.175 0.000 0.838 86 G HN 1.098 nan 8.290 nan 0.000 0.547 87 V N -0.123 119.527 119.914 -0.441 0.000 3.114 87 V HA 1.066 5.186 4.120 0.000 0.000 0.308 87 V C 0.145 175.669 176.094 -0.950 0.000 1.168 87 V CA -0.149 61.761 62.300 -0.649 0.000 1.015 87 V CB 1.524 32.915 31.823 -0.720 0.000 1.050 87 V HN 1.933 nan 8.190 nan 0.000 0.433 88 G N 0.945 109.246 108.800 -0.831 0.000 2.316 88 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 88 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 88 G C -1.523 173.227 174.900 -0.251 0.000 1.399 88 G CA -0.937 43.777 45.100 -0.644 0.000 0.833 88 G HN 1.039 nan 8.290 nan 0.000 0.565 89 L N 1.276 122.474 121.223 -0.042 0.000 2.461 89 L HA 0.388 4.728 4.340 0.000 0.000 0.272 89 L C 1.514 178.373 176.870 -0.018 0.000 1.197 89 L CA -0.335 54.509 54.840 0.008 0.000 0.836 89 L CB 0.974 43.078 42.059 0.074 0.000 1.105 89 L HN 0.766 nan 8.230 nan 0.000 0.477 90 S N 0.684 116.371 115.700 -0.021 0.000 2.592 90 S HA 0.108 4.578 4.470 0.000 0.000 0.271 90 S C 1.069 175.673 174.600 0.007 0.000 1.326 90 S CA -0.644 57.545 58.200 -0.019 0.000 1.024 90 S CB 1.479 64.667 63.200 -0.020 0.000 0.921 90 S HN 0.604 nan 8.310 nan 0.000 0.527 91 S N 1.404 117.106 115.700 0.003 0.000 2.400 91 S HA -0.133 4.337 4.470 0.000 0.000 0.232 91 S C 1.254 175.869 174.600 0.025 0.000 1.025 91 S CA 1.477 59.687 58.200 0.016 0.000 0.993 91 S CB -0.554 62.649 63.200 0.005 0.000 0.808 91 S HN 0.788 nan 8.310 nan 0.000 0.478 92 D N 1.459 121.870 120.400 0.019 0.000 2.097 92 D HA -0.019 4.621 4.640 0.000 0.000 0.197 92 D C 2.168 178.495 176.300 0.046 0.000 0.984 92 D CA 1.107 55.123 54.000 0.028 0.000 0.826 92 D CB -0.535 40.276 40.800 0.017 0.000 0.973 92 D HN 0.295 nan 8.370 nan 0.000 0.460 93 S N 0.719 116.442 115.700 0.038 0.000 2.368 93 S HA -0.061 4.409 4.470 0.000 0.000 0.225 93 S C 2.285 176.973 174.600 0.148 0.000 1.030 93 S CA 0.483 58.708 58.200 0.042 0.000 0.999 93 S CB -0.282 62.897 63.200 -0.035 0.000 0.844 93 S HN 0.232 nan 8.310 nan 0.000 0.459 94 L N 1.056 122.371 121.223 0.153 0.000 2.042 94 L HA -0.123 4.217 4.340 0.000 0.000 0.210 94 L C 2.551 179.520 176.870 0.166 0.000 1.076 94 L CA 1.312 56.278 54.840 0.211 0.000 0.749 94 L CB -0.525 41.611 42.059 0.127 0.000 0.893 94 L HN 0.239 nan 8.230 nan 0.000 0.432 95 R N -0.006 120.559 120.500 0.109 0.000 2.237 95 R HA -0.062 4.278 4.340 0.000 0.000 0.219 95 R C 1.984 178.339 176.300 0.092 0.000 1.080 95 R CA 0.510 56.656 56.100 0.077 0.000 0.995 95 R CB -0.186 30.143 30.300 0.049 0.000 0.875 95 R HN 0.383 nan 8.270 nan 0.000 0.462 96 R N 1.150 121.737 120.500 0.145 0.000 2.323 96 R HA 0.015 4.355 4.340 0.000 0.000 0.198 96 R C 0.483 176.892 176.300 0.182 0.000 0.988 96 R CA 0.260 56.458 56.100 0.162 0.000 1.041 96 R CB 0.073 30.481 30.300 0.180 0.000 0.926 96 R HN 0.112 nan 8.270 nan 0.000 0.476 97 S N 0.332 116.089 115.700 0.095 0.000 2.562 97 S HA 0.031 4.501 4.470 0.000 0.000 0.281 97 S C 0.466 174.938 174.600 -0.214 0.000 1.333 97 S CA -0.766 57.255 58.200 -0.298 0.000 1.052 97 S CB 1.331 64.237 63.200 -0.491 0.000 0.884 97 S HN 0.041 nan 8.310 nan 0.000 0.506 98 D N 1.678 121.917 120.400 -0.268 0.000 2.091 98 D HA 0.034 4.674 4.640 0.000 0.000 0.199 98 D C 0.837 177.048 176.300 -0.149 0.000 0.980 98 D CA 1.606 55.516 54.000 -0.150 0.000 0.831 98 D CB -0.111 40.619 40.800 -0.115 0.000 0.987 98 D HN 0.782 nan 8.370 nan 0.000 0.460 99 S N -1.439 114.132 115.700 -0.215 0.000 2.595 99 S HA 0.309 4.779 4.470 0.000 0.000 0.270 99 S C -0.891 173.580 174.600 -0.215 0.000 1.145 99 S CA -0.961 57.140 58.200 -0.166 0.000 0.825 99 S CB 1.922 65.064 63.200 -0.098 0.000 1.107 99 S HN -0.111 nan 8.310 nan 0.000 0.461 100 T N 2.659 117.126 114.554 -0.145 0.000 2.780 100 T HA 0.595 4.945 4.350 0.000 0.000 0.294 100 T C -0.906 173.739 174.700 -0.093 0.000 0.949 100 T CA -0.332 61.699 62.100 -0.116 0.000 1.074 100 T CB 0.446 69.271 68.868 -0.071 0.000 0.910 100 T HN 0.536 nan 8.240 nan 0.000 0.501 101 E N 2.565 122.708 120.200 -0.095 0.000 2.275 101 E HA 0.332 4.682 4.350 0.000 0.000 0.270 101 E C -0.668 175.969 176.600 0.062 0.000 0.882 101 E CA -0.791 55.564 56.400 -0.075 0.000 0.758 101 E CB 2.361 31.866 29.700 -0.325 0.000 1.195 101 E HN 0.483 nan 8.360 nan 0.000 0.419 102 K N 1.305 121.777 120.400 0.121 0.000 2.143 102 K HA 0.356 4.676 4.320 0.000 0.000 0.272 102 K C -0.528 176.269 176.600 0.328 0.000 1.001 102 K CA -0.740 55.674 56.287 0.211 0.000 0.915 102 K CB 1.527 34.109 32.500 0.136 0.000 1.047 102 K HN 0.379 nan 8.250 nan 0.000 0.458 103 W N 4.901 126.313 121.300 0.186 0.000 2.443 103 W HA 0.224 4.884 4.660 0.000 0.000 0.303 103 W C -0.849 175.747 176.519 0.130 0.000 0.991 103 W CA -1.227 56.202 57.345 0.140 0.000 1.522 103 W CB -0.598 28.929 29.460 0.112 0.000 1.315 103 W HN 0.674 nan 8.180 nan 0.000 0.419 104 N N 3.598 122.461 118.700 0.273 0.000 2.727 104 N HA -0.187 4.553 4.740 0.000 0.000 0.251 104 N C 1.115 176.659 175.510 0.057 0.000 1.040 104 N CA 2.058 55.175 53.050 0.112 0.000 0.712 104 N CB -1.331 37.175 38.487 0.033 0.000 0.912 104 N HN 1.094 nan 8.380 nan 0.000 0.545 105 G N -2.620 106.232 108.800 0.087 0.000 2.245 105 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 105 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 105 G C 0.107 175.035 174.900 0.047 0.000 0.985 105 G CA 0.451 45.584 45.100 0.055 0.000 0.625 105 G HN 0.549 nan 8.290 nan 0.000 0.536 106 V N 2.902 122.856 119.914 0.066 0.000 2.385 106 V HA 0.323 4.443 4.120 0.000 0.000 0.269 106 V C 0.527 176.671 176.094 0.084 0.000 1.043 106 V CA -1.094 61.220 62.300 0.022 0.000 0.906 106 V CB 1.184 33.002 31.823 -0.008 0.000 0.995 106 V HN 0.368 nan 8.190 nan 0.000 0.467 107 N N 3.697 122.367 118.700 -0.050 0.000 2.453 107 N HA 0.252 4.992 4.740 0.000 0.000 0.253 107 N C -1.057 174.345 175.510 -0.180 0.000 1.252 107 N CA 0.123 53.157 53.050 -0.027 0.000 0.917 107 N CB 0.967 39.409 38.487 -0.075 0.000 1.117 107 N HN 0.641 nan 8.380 nan 0.000 0.442 108 W N 1.058 122.350 121.300 -0.013 0.000 3.216 108 W HA 0.340 5.000 4.660 -0.000 0.000 0.335 108 W C -0.418 176.021 176.519 -0.133 0.000 1.077 108 W CA -0.479 56.854 57.345 -0.019 0.000 1.252 108 W CB 0.533 30.009 29.460 0.026 0.000 1.312 108 W HN 0.147 nan 8.180 nan 0.000 0.446 109 M N 3.569 123.187 119.600 0.029 0.000 2.268 109 M HA 0.177 4.657 4.480 0.000 0.000 0.349 109 M C 0.914 176.934 176.300 -0.466 0.000 1.485 109 M CA 0.532 55.693 55.300 -0.231 0.000 1.094 109 M CB 0.336 32.818 32.600 -0.196 0.000 1.843 109 M HN 0.448 nan 8.290 nan 0.000 0.460 110 T N 0.784 114.964 114.554 -0.622 0.000 2.922 110 T HA 0.717 5.067 4.350 0.000 0.000 0.285 110 T C -0.584 173.515 174.700 -1.002 0.000 1.005 110 T CA -0.542 61.190 62.100 -0.613 0.000 1.061 110 T CB 0.874 69.477 68.868 -0.442 0.000 1.007 110 T HN 0.418 nan 8.240 nan 0.000 0.502 111 F N 0.110 119.770 119.950 -0.483 0.000 2.619 111 F HA 0.406 4.933 4.527 0.000 0.000 0.308 111 F C 0.210 175.749 175.800 -0.436 0.000 1.097 111 F CA -1.417 56.281 58.000 -0.505 0.000 0.953 111 F CB 1.832 40.379 39.000 -0.755 0.000 1.287 111 F HN 0.474 nan 8.300 nan 0.000 0.446 112 N N 1.290 120.010 118.700 0.034 0.000 2.513 112 N HA 0.160 4.900 4.740 0.000 0.000 0.268 112 N C -0.362 175.306 175.510 0.263 0.000 1.180 112 N CA 0.007 53.120 53.050 0.104 0.000 0.948 112 N CB 1.176 39.726 38.487 0.104 0.000 1.083 112 N HN 0.491 nan 8.380 nan 0.000 0.455 113 S N 1.467 117.341 115.700 0.291 0.000 2.600 113 S HA 0.115 4.585 4.470 0.000 0.000 0.265 113 S C 0.558 175.281 174.600 0.205 0.000 1.325 113 S CA -0.577 57.832 58.200 0.348 0.000 1.002 113 S CB 0.216 63.564 63.200 0.246 0.000 0.921 113 S HN 0.586 nan 8.310 nan 0.000 0.554 114 N N 1.530 120.319 118.700 0.149 0.000 2.727 114 N HA -0.151 4.589 4.740 0.000 0.000 0.251 114 N C -1.595 173.978 175.510 0.105 0.000 1.040 114 N CA 0.833 53.937 53.050 0.090 0.000 0.712 114 N CB -1.018 37.507 38.487 0.064 0.000 0.912 114 N HN 0.559 nan 8.380 nan 0.000 0.545 115 D N -0.897 119.587 120.400 0.141 0.000 2.570 115 D HA 0.453 5.093 4.640 0.000 0.000 0.244 115 D C -0.024 176.345 176.300 0.114 0.000 1.178 115 D CA -0.257 53.826 54.000 0.138 0.000 0.881 115 D CB 1.257 42.176 40.800 0.199 0.000 1.453 115 D HN 0.154 nan 8.370 nan 0.000 0.447 116 T N -1.259 113.341 114.554 0.077 0.000 2.855 116 T HA 0.791 5.141 4.350 0.000 0.000 0.281 116 T C -0.561 174.158 174.700 0.031 0.000 1.007 116 T CA -0.822 61.302 62.100 0.040 0.000 1.009 116 T CB 0.555 69.436 68.868 0.021 0.000 0.983 116 T HN 0.252 nan 8.240 nan 0.000 0.455 117 L N 2.748 123.972 121.223 0.002 0.000 2.404 117 L HA 0.440 4.780 4.340 0.000 0.000 0.272 117 L C -0.461 176.392 176.870 -0.029 0.000 0.980 117 L CA -1.126 53.686 54.840 -0.046 0.000 0.836 117 L CB 1.854 43.830 42.059 -0.139 0.000 1.238 117 L HN 0.701 nan 8.230 nan 0.000 0.408 118 D N 3.386 123.771 120.400 -0.025 0.000 2.357 118 D HA 0.315 4.955 4.640 0.000 0.000 0.242 118 D C -0.125 176.162 176.300 -0.021 0.000 1.153 118 D CA 0.046 54.035 54.000 -0.019 0.000 0.918 118 D CB 2.017 42.805 40.800 -0.021 0.000 1.181 118 D HN 0.109 nan 8.370 nan 0.000 0.435 119 I N 1.359 121.916 120.570 -0.022 0.000 2.441 119 I HA 0.267 4.437 4.170 0.000 0.000 0.295 119 I C 0.396 176.465 176.117 -0.080 0.000 0.994 119 I CA -0.856 60.416 61.300 -0.046 0.000 1.144 119 I CB 1.299 39.291 38.000 -0.014 0.000 1.314 119 I HN 0.116 nan 8.210 nan 0.000 0.445 120 V N 3.820 123.659 119.914 -0.124 0.000 3.040 120 V HA 0.566 4.686 4.120 0.000 0.000 0.312 120 V C -0.313 175.677 176.094 -0.173 0.000 1.115 120 V CA -1.156 61.071 62.300 -0.123 0.000 0.998 120 V CB 2.207 33.973 31.823 -0.094 0.000 1.042 120 V HN 0.477 nan 8.190 nan 0.000 0.433 121 L N 3.633 124.764 121.223 -0.155 0.000 2.600 121 L HA 0.275 4.615 4.340 0.000 0.000 0.278 121 L C 1.173 177.951 176.870 -0.154 0.000 1.139 121 L CA 0.167 54.903 54.840 -0.174 0.000 0.933 121 L CB 0.225 42.193 42.059 -0.151 0.000 1.266 121 L HN 1.020 nan 8.230 nan 0.000 0.471 122 T N 0.716 115.162 114.554 -0.180 0.000 2.855 122 T HA 0.459 4.809 4.350 0.000 0.000 0.314 122 T C 0.801 175.440 174.700 -0.102 0.000 1.077 122 T CA -0.020 61.998 62.100 -0.138 0.000 1.095 122 T CB 1.330 70.106 68.868 -0.154 0.000 0.987 122 T HN 0.963 nan 8.240 nan 0.000 0.546 123 G N 2.194 110.949 108.800 -0.074 0.000 2.741 123 G HA2 -0.042 3.918 3.960 0.000 0.000 0.222 123 G HA3 -0.042 3.918 3.960 0.000 0.000 0.222 123 G C -2.647 172.222 174.900 -0.053 0.000 1.364 123 G CA -0.596 44.469 45.100 -0.057 0.000 0.866 123 G HN 0.880 nan 8.290 nan 0.000 0.555 124 P HA 0.463 nan 4.420 nan 0.000 0.288 124 P C 0.571 177.843 177.300 -0.045 0.000 1.291 124 P CA 0.466 63.542 63.100 -0.039 0.000 0.766 124 P CB 0.028 31.710 31.700 -0.031 0.000 1.242 125 A N 0.253 123.050 122.820 -0.039 0.000 3.093 125 A HA -0.098 4.222 4.320 0.000 0.000 0.287 125 A C 0.508 178.065 177.584 -0.045 0.000 1.952 125 A CA 0.467 52.480 52.037 -0.041 0.000 1.421 125 A CB -1.713 17.268 19.000 -0.031 0.000 0.943 125 A HN 0.373 nan 8.150 nan 0.000 0.599 126 Q N 0.928 120.693 119.800 -0.059 0.000 2.539 126 Q HA -0.024 4.316 4.340 0.000 0.000 0.268 126 Q C 0.479 176.445 176.000 -0.056 0.000 1.109 126 Q CA 0.186 55.950 55.803 -0.063 0.000 0.968 126 Q CB 0.464 29.147 28.738 -0.092 0.000 1.309 126 Q HN 0.781 nan 8.270 nan 0.000 0.497 127 N N 0.927 119.599 118.700 -0.046 0.000 2.462 127 N HA 0.132 4.872 4.740 0.000 0.000 0.242 127 N C -1.392 174.097 175.510 -0.035 0.000 1.010 127 N CA -0.210 52.821 53.050 -0.031 0.000 0.939 127 N CB 0.758 39.237 38.487 -0.013 0.000 1.127 127 N HN 0.202 nan 8.380 nan 0.000 0.509 128 V N 3.830 123.716 119.914 -0.046 0.000 2.370 128 V HA 0.026 4.146 4.120 0.000 0.000 0.257 128 V C 0.922 177.063 176.094 0.079 0.000 1.064 128 V CA -0.178 62.091 62.300 -0.051 0.000 0.975 128 V CB 0.298 32.050 31.823 -0.118 0.000 1.067 128 V HN 0.573 nan 8.190 nan 0.000 0.485 129 T N 4.463 119.110 114.554 0.155 0.000 4.456 129 T HA 0.151 4.501 4.350 0.000 0.000 0.241 129 T C 1.298 176.092 174.700 0.157 0.000 0.793 129 T CA 0.580 62.767 62.100 0.144 0.000 0.924 129 T CB -0.758 68.183 68.868 0.123 0.000 1.362 129 T HN 1.266 nan 8.240 nan 0.000 0.754 130 A N 0.930 123.838 122.820 0.148 0.000 2.704 130 A HA -0.187 4.133 4.320 0.000 0.000 0.299 130 A C 0.544 178.167 177.584 0.066 0.000 1.507 130 A CA 1.049 53.147 52.037 0.101 0.000 0.776 130 A CB -1.587 17.444 19.000 0.051 0.000 1.027 130 A HN 0.654 nan 8.150 nan 0.000 0.475 131 D N -1.568 118.875 120.400 0.071 0.000 2.758 131 D HA 0.691 5.331 4.640 0.000 0.000 0.279 131 D C -0.020 176.123 176.300 -0.262 0.000 1.111 131 D CA 0.420 54.315 54.000 -0.175 0.000 1.109 131 D CB 1.272 41.857 40.800 -0.359 0.000 1.428 131 D HN 0.115 nan 8.370 nan 0.000 0.586 132 T N 0.645 114.982 114.554 -0.361 0.000 2.837 132 T HA 0.486 4.836 4.350 0.000 0.000 0.285 132 T C -0.903 173.497 174.700 -0.500 0.000 0.984 132 T CA -0.072 61.875 62.100 -0.256 0.000 1.049 132 T CB 0.223 69.024 68.868 -0.111 0.000 0.947 132 T HN 0.123 nan 8.240 nan 0.000 0.472 133 Y N 2.983 123.292 120.300 0.015 0.000 2.409 133 Y HA 0.485 5.035 4.550 0.000 0.000 0.343 133 Y C -1.852 174.070 175.900 0.036 0.000 0.973 133 Y CA -2.400 55.713 58.100 0.022 0.000 1.064 133 Y CB 1.222 39.690 38.460 0.013 0.000 1.207 133 Y HN 0.463 nan 8.280 nan 0.000 0.452 134 P HA 0.554 nan 4.420 nan 0.000 0.281 134 P C -0.944 176.463 177.300 0.178 0.000 1.264 134 P CA -0.270 62.911 63.100 0.135 0.000 0.824 134 P CB 1.953 33.713 31.700 0.100 0.000 1.092 135 I N -0.302 120.367 120.570 0.165 0.000 2.769 135 I HA 0.387 4.557 4.170 0.000 0.000 0.298 135 I C -0.467 175.744 176.117 0.156 0.000 1.128 135 I CA -0.461 60.976 61.300 0.228 0.000 1.031 135 I CB 2.661 40.811 38.000 0.251 0.000 1.235 135 I HN 0.231 nan 8.210 nan 0.000 0.423 136 T N 5.839 120.470 114.554 0.128 0.000 2.916 136 T HA 0.648 4.998 4.350 0.000 0.000 0.298 136 T C -0.810 173.852 174.700 -0.065 0.000 1.031 136 T CA -0.534 61.582 62.100 0.027 0.000 0.993 136 T CB 1.698 70.564 68.868 -0.003 0.000 1.045 136 T HN 0.279 nan 8.240 nan 0.000 0.454 137 L N 2.745 123.945 121.223 -0.039 0.000 2.439 137 L HA 0.457 4.797 4.340 0.000 0.000 0.270 137 L C -1.005 175.873 176.870 0.013 0.000 0.972 137 L CA -1.084 53.719 54.840 -0.061 0.000 0.836 137 L CB 2.023 44.097 42.059 0.025 0.000 1.255 137 L HN 0.521 nan 8.230 nan 0.000 0.404 138 D N 2.942 123.371 120.400 0.049 0.000 2.317 138 D HA 0.333 4.973 4.640 0.000 0.000 0.252 138 D C -0.184 176.285 176.300 0.283 0.000 1.174 138 D CA 0.047 54.153 54.000 0.178 0.000 0.866 138 D CB 2.140 43.115 40.800 0.292 0.000 1.127 138 D HN -0.004 nan 8.370 nan 0.000 0.467 139 V N 2.556 122.594 119.914 0.208 0.000 2.630 139 V HA 0.593 4.713 4.120 0.000 0.000 0.305 139 V C 0.109 176.281 176.094 0.129 0.000 1.046 139 V CA -0.740 61.691 62.300 0.218 0.000 0.934 139 V CB 2.221 34.089 31.823 0.075 0.000 1.003 139 V HN 0.291 nan 8.190 nan 0.000 0.451 140 V N 2.531 122.492 119.914 0.078 0.000 2.932 140 V HA 0.844 4.964 4.120 0.000 0.000 0.307 140 V C 0.327 176.397 176.094 -0.041 0.000 1.147 140 V CA 0.086 62.325 62.300 -0.102 0.000 0.951 140 V CB 2.191 33.777 31.823 -0.395 0.000 1.031 140 V HN 1.027 nan 8.190 nan 0.000 0.426 141 G N 3.284 112.042 108.800 -0.069 0.000 2.634 141 G HA2 0.482 4.442 3.960 0.000 0.000 0.255 141 G HA3 0.482 4.442 3.960 0.000 0.000 0.255 141 G C -1.505 173.394 174.900 -0.001 0.000 1.205 141 G CA 0.071 45.175 45.100 0.007 0.000 0.884 141 G HN 1.176 nan 8.290 nan 0.000 0.549 142 Y N -0.750 119.486 120.300 -0.107 0.000 2.558 142 Y HA 0.495 5.045 4.550 -0.000 0.000 0.333 142 Y C -0.978 174.867 175.900 -0.091 0.000 1.125 142 Y CA -1.038 56.976 58.100 -0.144 0.000 1.039 142 Y CB 2.473 40.850 38.460 -0.137 0.000 1.331 142 Y HN 0.543 nan 8.280 nan 0.000 0.456 143 Q N 6.582 125.962 119.800 -0.700 0.000 2.616 143 Q HA 0.503 4.843 4.340 0.000 0.000 0.250 143 Q C -2.751 172.874 176.000 -0.625 0.000 0.991 143 Q CA -1.859 53.663 55.803 -0.470 0.000 0.707 143 Q CB 0.844 29.396 28.738 -0.310 0.000 1.247 143 Q HN 0.508 nan 8.270 nan 0.000 0.491 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.948 63.100 -0.254 0.000 0.800 144 P CB 0.000 31.684 31.700 -0.027 0.000 0.726